ergo
box_system.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef BOX_SYSTEM_HEADER
39 #define BOX_SYSTEM_HEADER
40 
41 
42 #include "realtype.h"
43 
44 
45 typedef struct
46 {
47  ergo_real centerCoords[3];
50 
51 
52 typedef struct
53 {
54  ergo_real centerCoords[3];
56  int noOfItems;
61 
62 typedef struct
63 {
64  int noOfBoxes;
67 
68 #define MAX_NO_OF_BOX_LEVELS 30
69 
70 class BoxSystem
71 {
72  public:
77  BoxSystem();
78  ~BoxSystem();
79  int create_box_system(box_item_struct* itemList,
80  int noOfItems,
81  ergo_real toplevelBoxSize);
82  int get_items_near_point(const box_item_struct* itemList,
83  const ergo_real* coords,
85  int* resultOrgIndexList) const;
86  private:
88  const ergo_real* coords,
90  int* resultOrgIndexList,
91  int level,
92  int boxIndex) const;
93 };
94 
96 get_min_distance_from_point_to_box(const ergo_real* boxCenterCoords,
97  ergo_real halfwidth,
98  const ergo_real* point);
99 
100 
101 
102 #endif
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
get_min_distance_from_point_to_box
ergo_real get_min_distance_from_point_to_box(const ergo_real *boxCenterCoords, ergo_real halfwidth, const ergo_real *point)
Definition: box_system.cc:333
box_struct_basic::firstChildBoxIndex
int firstChildBoxIndex
Definition: box_system.h:59
BoxSystem::noOfLevels
int noOfLevels
Definition: box_system.h:74
realtype.h
Definition of the main floating-point datatype used; the ergo_real type.
BoxSystem::get_items_near_point_recursive
int get_items_near_point_recursive(const box_item_struct *itemList, const ergo_real *coords, ergo_real distance, int *resultOrgIndexList, int level, int boxIndex) const
Definition: box_system.cc:352
box_item_struct::originalIndex
int originalIndex
Definition: box_system.h:48
memorymanag.h
Memory allocation/deallocation routines.
BoxSystem::totNoOfBoxes
int totNoOfBoxes
Definition: box_system.h:73
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real
double ergo_real
Definition: realtype.h:69
BoxSystem::boxList
box_struct_basic * boxList
Definition: box_system.h:76
box_level_struct::noOfBoxes
int noOfBoxes
Definition: box_system.h:64
box_system.h
BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
mat_gblas.h
BoxSystem::levelList
box_level_struct levelList[MAX_NO_OF_BOX_LEVELS]
Definition: box_system.h:75
box_struct_basic::noOfItems
int noOfItems
Definition: box_system.h:56
template_blas_fabs
Treal template_blas_fabs(Treal x)
box_struct_basic::centerCoords
ergo_real centerCoords[3]
Definition: box_system.h:54
BoxSystem::~BoxSystem
~BoxSystem()
Definition: box_system.cc:59
box_level_struct::startIndexInBoxList
int startIndexInBoxList
Definition: box_system.h:65
box_item_struct
Definition: box_system.h:46
box_struct_basic::firstItemIndex
int firstItemIndex
Definition: box_system.h:57
utilities.h
Basic OS access utilities.
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
box_item_struct::centerCoords
ergo_real centerCoords[3]
Definition: box_system.h:47
LOG_AREA_INTEGRALS
#define LOG_AREA_INTEGRALS
Definition: output.h:60
box_struct_basic::noOfChildBoxes
int noOfChildBoxes
Definition: box_system.h:58
box_level_struct
Definition: box_system.h:63
box_struct_basic
Definition: box_system.h:53
BoxSystem
Definition: box_system.h:71
BoxSystem::get_items_near_point
int get_items_near_point(const box_item_struct *itemList, const ergo_real *coords, ergo_real distance, int *resultOrgIndexList) const
Goes through existning box system to find all items within specified distance from given reference po...
Definition: box_system.cc:430
BoxSystem::BoxSystem
BoxSystem()
Definition: box_system.cc:54
box_struct_basic::width
ergo_real width
Definition: box_system.h:55
distance
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:526
get_min_distance_from_point_to_box
ergo_real get_min_distance_from_point_to_box(const ergo_real *boxCenterCoords, ergo_real halfwidth, const ergo_real *point)
Definition: box_system.cc:333
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
MAX_NO_OF_BOX_LEVELS
#define MAX_NO_OF_BOX_LEVELS
Definition: box_system.h:68
output.h
Functionality for writing output messages to a text file.
compare_ints
static int compare_ints(const void *p1, const void *p2)
Definition: box_system.cc:408
BoxSystem::create_box_system
int create_box_system(box_item_struct *itemList, int noOfItems, ergo_real toplevelBoxSize)
Creates the box system.
Definition: box_system.cc:74